data_4588 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4588 _Entry.Title ; Proton and nitrogen chemical shift assignments for the chitin-binding domain of Bacillus circulans WL-12 Chitinase A1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-11-29 _Entry.Original_release_date 2000-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Takahisa Ikegami . . . 4588 2 Terumasa Okada . . . 4588 3 Masayuki Hashimoto . . . 4588 4 Shizuka Seino . . . 4588 5 Takeshi Watanabe . . . 4588 6 Masahiro Shirakawa . . . 4588 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4588 coupling_constants 1 4588 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 297 4588 '15N chemical shifts' 51 4588 'coupling constants' 31 4588 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-11-29 2000-05-05 original author . 4588 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4588 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20250925 _Citation.DOI . _Citation.PubMed_ID 10788483 _Citation.Full_citation . _Citation.Title ; Solution structure of the chitin-binding domain of Bacillus circulans WL-12 chitinase A1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 275 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13654 _Citation.Page_last 13661 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Takahisa Ikegami . . . 4588 1 2 Terumasa Okada . . . 4588 1 3 Masayuki Hashimoto . . . 4588 1 4 Shizuka Seino . . . 4588 1 5 Takeshi Watanabe . . . 4588 1 6 Masahiro Shirakawa . . . 4588 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'twisted beta-sandwich' 4588 1 CBD 4588 1 cellulose 4588 1 ChBD 4588 1 'chitin binding domain' 4588 1 ChiA1 4588 1 'chitinase A1' 4588 1 NMR 4588 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ChBD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ChBD _Assembly.Entry_ID 4588 _Assembly.ID 1 _Assembly.Name ChBD-ChiA1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.14 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4588 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Chitinase A1, Chitin-binding domain' 1 $ChBD . . . native . . . . . 4588 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1ED7 . 'A Chain A, Solution Structure Of The Chitin-Binding Domain Of Bacillus Circulans Wl-12 Chitinase A1' . . . . 4588 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ChBD-ChiA1 system 4588 1 ChBD abbreviation 4588 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'chitin binding domain of a chitinase' 4588 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ChBD _Entity.Sf_category entity _Entity.Sf_framecode ChBD _Entity.Entry_ID 4588 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CHITINASE A1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASMTGGGGMGRGSAWQVNT AYTAGQLVTYNGKTYKCLQP HTSLAGWEPSNVPALWQLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5018 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The protein has a T7 tag consisting of 14 residues (H2N-Met-Ala-Ser-Met-Thr-Gly-Gly-Gly-Gly-Met-Gly-Arg-Gly-Ser-) derived from the expression vector at its N-terminus. The calculated weight of the molecule, without the T7 tag region, is 5,018. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4742 . "CHITINASE A1" . . . . . 100.00 59 100.00 100.00 1.00e-33 . . . . 4588 1 2 no PDB 1ED7 . "Solution Structure Of The Chitin-Binding Domain Of Bacillus Circulans Wl-12 Chitinase A1" . . . . . 76.27 45 100.00 100.00 1.25e-23 . . . . 4588 1 3 no EMBL CAG28938 . "intein-CBD, partial [synthetic construct]" . . . . . 77.97 517 100.00 100.00 9.37e-25 . . . . 4588 1 4 no EMBL CAG28939 . "intein-CBD, partial [synthetic construct]" . . . . . 77.97 518 100.00 100.00 5.79e-25 . . . . 4588 1 5 no EMBL CDK12648 . "DnaB-Ano fusion protein [synthetic construct]" . . . . . 77.97 287 100.00 100.00 7.83e-25 . . . . 4588 1 6 no EMBL CDK12649 . "GyrA-Ano fusion protein [synthetic construct]" . . . . . 77.97 331 100.00 100.00 1.84e-24 . . . . 4588 1 7 no EMBL CDK12650 . "RIR1-Ano fusion protein [synthetic construct]" . . . . . 77.97 267 100.00 100.00 4.49e-24 . . . . 4588 1 8 no GB AAA81528 . "chitinase A1 [Bacillus circulans]" . . . . . 77.97 699 100.00 100.00 1.59e-22 . . . . 4588 1 9 no GB AAD49604 . "chitin binding domain [Expression vector pNam]" . . . . . 77.97 52 100.00 100.00 3.46e-24 . . . . 4588 1 10 no GB AAN07183 . "RNA polymerase beta prime subunit/intein-CBD fusion protein [Cloning vector pIA423]" . . . . . 77.97 1929 100.00 100.00 6.81e-25 . . . . 4588 1 11 no GB AAY41169 . "SspDnaE-C/CBD fusion protein [Expression vector pSFBAD09]" . . . . . 77.97 93 100.00 100.00 1.55e-24 . . . . 4588 1 12 no GB ABQ96889 . "glutaryl 7-aminocephalosporanic acid acylase/modified chitin binding domain fusion protein [synthetic construct]" . . . . . 77.97 746 97.83 100.00 1.47e-21 . . . . 4588 1 13 no REF WP_053782577 . "chitinase [Paenibacillus sp. A59]" . . . . . 77.97 699 97.83 97.83 5.92e-22 . . . . 4588 1 14 no SP P20533 . "RecName: Full=Chitinase A1; Flags: Precursor" . . . . . 77.97 699 100.00 100.00 1.59e-22 . . . . 4588 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CHITINASE A1' common 4588 1 ChiA1 abbreviation 4588 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4588 1 2 . ALA . 4588 1 3 . SER . 4588 1 4 . MET . 4588 1 5 . THR . 4588 1 6 . GLY . 4588 1 7 . GLY . 4588 1 8 . GLY . 4588 1 9 . GLY . 4588 1 10 . MET . 4588 1 11 . GLY . 4588 1 12 . ARG . 4588 1 13 . GLY . 4588 1 14 . SER . 4588 1 15 655 ALA . 4588 1 16 656 TRP . 4588 1 17 657 GLN . 4588 1 18 658 VAL . 4588 1 19 659 ASN . 4588 1 20 660 THR . 4588 1 21 661 ALA . 4588 1 22 662 TYR . 4588 1 23 663 THR . 4588 1 24 664 ALA . 4588 1 25 665 GLY . 4588 1 26 666 GLN . 4588 1 27 667 LEU . 4588 1 28 668 VAL . 4588 1 29 669 THR . 4588 1 30 670 TYR . 4588 1 31 671 ASN . 4588 1 32 672 GLY . 4588 1 33 673 LYS . 4588 1 34 674 THR . 4588 1 35 675 TYR . 4588 1 36 676 LYS . 4588 1 37 677 CYS . 4588 1 38 678 LEU . 4588 1 39 679 GLN . 4588 1 40 680 PRO . 4588 1 41 681 HIS . 4588 1 42 682 THR . 4588 1 43 683 SER . 4588 1 44 684 LEU . 4588 1 45 685 ALA . 4588 1 46 686 GLY . 4588 1 47 687 TRP . 4588 1 48 688 GLU . 4588 1 49 689 PRO . 4588 1 50 690 SER . 4588 1 51 691 ASN . 4588 1 52 692 VAL . 4588 1 53 693 PRO . 4588 1 54 694 ALA . 4588 1 55 695 LEU . 4588 1 56 696 TRP . 4588 1 57 697 GLN . 4588 1 58 698 LEU . 4588 1 59 699 GLN . 4588 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4588 1 . ALA 2 2 4588 1 . SER 3 3 4588 1 . MET 4 4 4588 1 . THR 5 5 4588 1 . GLY 6 6 4588 1 . GLY 7 7 4588 1 . GLY 8 8 4588 1 . GLY 9 9 4588 1 . MET 10 10 4588 1 . GLY 11 11 4588 1 . ARG 12 12 4588 1 . GLY 13 13 4588 1 . SER 14 14 4588 1 . ALA 15 15 4588 1 . TRP 16 16 4588 1 . GLN 17 17 4588 1 . VAL 18 18 4588 1 . ASN 19 19 4588 1 . THR 20 20 4588 1 . ALA 21 21 4588 1 . TYR 22 22 4588 1 . THR 23 23 4588 1 . ALA 24 24 4588 1 . GLY 25 25 4588 1 . GLN 26 26 4588 1 . LEU 27 27 4588 1 . VAL 28 28 4588 1 . THR 29 29 4588 1 . TYR 30 30 4588 1 . ASN 31 31 4588 1 . GLY 32 32 4588 1 . LYS 33 33 4588 1 . THR 34 34 4588 1 . TYR 35 35 4588 1 . LYS 36 36 4588 1 . CYS 37 37 4588 1 . LEU 38 38 4588 1 . GLN 39 39 4588 1 . PRO 40 40 4588 1 . HIS 41 41 4588 1 . THR 42 42 4588 1 . SER 43 43 4588 1 . LEU 44 44 4588 1 . ALA 45 45 4588 1 . GLY 46 46 4588 1 . TRP 47 47 4588 1 . GLU 48 48 4588 1 . PRO 49 49 4588 1 . SER 50 50 4588 1 . ASN 51 51 4588 1 . VAL 52 52 4588 1 . PRO 53 53 4588 1 . ALA 54 54 4588 1 . LEU 55 55 4588 1 . TRP 56 56 4588 1 . GLN 57 57 4588 1 . LEU 58 58 4588 1 . GLN 59 59 4588 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4588 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ChBD . 1397 . . 'Bacillus circulans' 'soil bacteria' . . Eubacteria . Bacillus circulans WL12 . . . . . . . . . . . . . . . chiA1 . . . . 4588 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4588 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ChBD . 'recombinant technology' 'Escherichia coli' Bacteria . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET3A . . . . . . 4588 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4588 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CHITINASE A1' [U-15N] . . 1 $ChBD . . 2.0 . . mM . . . . 4588 1 2 KH2PO4/K2HPO4 . . . . . . . 10 . . mM . . . . 4588 1 3 dithiothreitol [U-2H] . . . . . . 10 . . mM . . . . 4588 1 4 H2O . . . . . . . 90 . . % . . . . 4588 1 5 D2O . . . . . . . 10 . . % . . . . 4588 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4588 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CHITINASE A1' [U-15N] . . 1 $ChBD . . 1.2 . . mM . . . . 4588 2 2 KH2PO4/K2HPO4 . . . . . . . 100 . . mM . . . . 4588 2 3 dithiothreitol [U-2H] . . . . . . 10 . . mM . . . . 4588 2 4 D2O . . . . . . . 99.8 . . % . . . . 4588 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4588 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 4588 1 temperature 310 0.5 K 4588 1 'ionic strength' 10 . mM 4588 1 pressure 1 . atm 4588 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 4588 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'Samples adjusted to pH 6.0 in H2O was lyophilized and then dissolved in the same amount of D2O.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 4588 2 temperature 310 0.5 K 4588 2 'ionic strength' 100 . mM 4588 2 pressure 1 . atm 4588 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4588 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4588 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4588 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4588 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4588 _Software.ID 3 _Software.Name NMRPipe _Software.Version 1.7 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4588 3 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4588 _Software.ID 4 _Software.Name XWINNMR _Software.Version 2.0 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4588 4 stop_ save_ save_nmrPipp _Software.Sf_category software _Software.Sf_framecode nmrPipp _Software.Entry_ID 4588 _Software.ID 5 _Software.Name nmrPipp _Software.Version 4.2.4 _Software.Details Garrett loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4588 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 4588 _Software.ID 6 _Software.Name Molmol _Software.Version 2.3 _Software.Details Koradi loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 4588 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4588 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4588 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4588 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Bruker DRX . 500 . . . 4588 1 2 NMR_spectrometer2 Bruker DRX . 800 . . . 4588 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4588 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4588 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4588 1 3 HMQC-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4588 1 4 '3D (H)NNH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4588 1 5 '2D H(NN)H-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4588 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4588 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4588 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4588 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HMQC-J _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4588 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D (H)NNH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4588 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D H(NN)H-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4588 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 external cylindrical parallel . . . . . . 4588 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4588 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4588 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4588 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 15 15 ALA H H 1 8.36 0.03 . 1 . . . . . . . . 4588 1 2 . 1 1 15 15 ALA HA H 1 4.69 0.03 . 1 . . . . . . . . 4588 1 3 . 1 1 15 15 ALA HB1 H 1 1.52 0.03 . 1 . . . . . . . . 4588 1 4 . 1 1 15 15 ALA HB2 H 1 1.52 0.03 . 1 . . . . . . . . 4588 1 5 . 1 1 15 15 ALA HB3 H 1 1.52 0.03 . 1 . . . . . . . . 4588 1 6 . 1 1 15 15 ALA N N 15 125.17 0.25 . 1 . . . . . . . . 4588 1 7 . 1 1 16 16 TRP H H 1 8.93 0.03 . 1 . . . . . . . . 4588 1 8 . 1 1 16 16 TRP HA H 1 4.29 0.03 . 1 . . . . . . . . 4588 1 9 . 1 1 16 16 TRP HB2 H 1 3.27 0.03 . 2 . . . . . . . . 4588 1 10 . 1 1 16 16 TRP HB3 H 1 2.64 0.03 . 2 . . . . . . . . 4588 1 11 . 1 1 16 16 TRP HE1 H 1 11.12 0.03 . 1 . . . . . . . . 4588 1 12 . 1 1 16 16 TRP HD1 H 1 6.30 0.03 . 1 . . . . . . . . 4588 1 13 . 1 1 16 16 TRP HH2 H 1 7.07 0.03 . 1 . . . . . . . . 4588 1 14 . 1 1 16 16 TRP HE3 H 1 7.46 0.03 . 1 . . . . . . . . 4588 1 15 . 1 1 16 16 TRP N N 15 125.36 0.25 . 1 . . . . . . . . 4588 1 16 . 1 1 16 16 TRP NE1 N 15 130.21 0.25 . 1 . . . . . . . . 4588 1 17 . 1 1 17 17 GLN H H 1 7.59 0.03 . 1 . . . . . . . . 4588 1 18 . 1 1 17 17 GLN HA H 1 4.38 0.03 . 1 . . . . . . . . 4588 1 19 . 1 1 17 17 GLN HB2 H 1 1.71 0.03 . 2 . . . . . . . . 4588 1 20 . 1 1 17 17 GLN HB3 H 1 1.93 0.03 . 2 . . . . . . . . 4588 1 21 . 1 1 17 17 GLN HG2 H 1 2.34 0.03 . 1 . . . . . . . . 4588 1 22 . 1 1 17 17 GLN HG3 H 1 2.34 0.03 . 1 . . . . . . . . 4588 1 23 . 1 1 17 17 GLN HE21 H 1 6.79 0.03 . 2 . . . . . . . . 4588 1 24 . 1 1 17 17 GLN HE22 H 1 7.36 0.03 . 2 . . . . . . . . 4588 1 25 . 1 1 17 17 GLN N N 15 125.35 0.25 . 1 . . . . . . . . 4588 1 26 . 1 1 17 17 GLN NE2 N 15 111.91 0.25 . 1 . . . . . . . . 4588 1 27 . 1 1 18 18 VAL H H 1 7.87 0.03 . 1 . . . . . . . . 4588 1 28 . 1 1 18 18 VAL HA H 1 3.24 0.03 . 1 . . . . . . . . 4588 1 29 . 1 1 18 18 VAL HB H 1 1.96 0.03 . 1 . . . . . . . . 4588 1 30 . 1 1 18 18 VAL HG11 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 31 . 1 1 18 18 VAL HG12 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 32 . 1 1 18 18 VAL HG13 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 33 . 1 1 18 18 VAL HG21 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 34 . 1 1 18 18 VAL HG22 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 35 . 1 1 18 18 VAL HG23 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 36 . 1 1 18 18 VAL N N 15 119.02 0.25 . 1 . . . . . . . . 4588 1 37 . 1 1 19 19 ASN H H 1 7.57 0.03 . 1 . . . . . . . . 4588 1 38 . 1 1 19 19 ASN HA H 1 4.39 0.03 . 1 . . . . . . . . 4588 1 39 . 1 1 19 19 ASN HB2 H 1 3.04 0.03 . 2 . . . . . . . . 4588 1 40 . 1 1 19 19 ASN HB3 H 1 2.70 0.03 . 2 . . . . . . . . 4588 1 41 . 1 1 19 19 ASN HD21 H 1 7.52 0.03 . 2 . . . . . . . . 4588 1 42 . 1 1 19 19 ASN HD22 H 1 6.73 0.03 . 2 . . . . . . . . 4588 1 43 . 1 1 19 19 ASN N N 15 122.94 0.25 . 1 . . . . . . . . 4588 1 44 . 1 1 19 19 ASN ND2 N 15 112.09 0.25 . 1 . . . . . . . . 4588 1 45 . 1 1 20 20 THR H H 1 8.26 0.03 . 1 . . . . . . . . 4588 1 46 . 1 1 20 20 THR HA H 1 4.18 0.03 . 1 . . . . . . . . 4588 1 47 . 1 1 20 20 THR HB H 1 3.36 0.03 . 1 . . . . . . . . 4588 1 48 . 1 1 20 20 THR HG21 H 1 0.45 0.03 . 1 . . . . . . . . 4588 1 49 . 1 1 20 20 THR HG22 H 1 0.45 0.03 . 1 . . . . . . . . 4588 1 50 . 1 1 20 20 THR HG23 H 1 0.45 0.03 . 1 . . . . . . . . 4588 1 51 . 1 1 20 20 THR N N 15 115.05 0.25 . 1 . . . . . . . . 4588 1 52 . 1 1 21 21 ALA H H 1 8.24 0.03 . 1 . . . . . . . . 4588 1 53 . 1 1 21 21 ALA HA H 1 4.54 0.03 . 1 . . . . . . . . 4588 1 54 . 1 1 21 21 ALA HB1 H 1 1.21 0.03 . 1 . . . . . . . . 4588 1 55 . 1 1 21 21 ALA HB2 H 1 1.21 0.03 . 1 . . . . . . . . 4588 1 56 . 1 1 21 21 ALA HB3 H 1 1.21 0.03 . 1 . . . . . . . . 4588 1 57 . 1 1 21 21 ALA N N 15 129.51 0.25 . 1 . . . . . . . . 4588 1 58 . 1 1 22 22 TYR H H 1 8.72 0.03 . 1 . . . . . . . . 4588 1 59 . 1 1 22 22 TYR HA H 1 5.13 0.03 . 1 . . . . . . . . 4588 1 60 . 1 1 22 22 TYR HB2 H 1 3.15 0.03 . 2 . . . . . . . . 4588 1 61 . 1 1 22 22 TYR HB3 H 1 2.23 0.03 . 2 . . . . . . . . 4588 1 62 . 1 1 22 22 TYR HD1 H 1 7.17 0.03 . 3 . . . . . . . . 4588 1 63 . 1 1 22 22 TYR HE1 H 1 6.74 0.03 . 3 . . . . . . . . 4588 1 64 . 1 1 22 22 TYR N N 15 124.37 0.25 . 1 . . . . . . . . 4588 1 65 . 1 1 23 23 THR H H 1 8.74 0.03 . 1 . . . . . . . . 4588 1 66 . 1 1 23 23 THR HA H 1 4.50 0.03 . 1 . . . . . . . . 4588 1 67 . 1 1 23 23 THR HB H 1 4.30 0.03 . 1 . . . . . . . . 4588 1 68 . 1 1 23 23 THR HG21 H 1 1.25 0.03 . 1 . . . . . . . . 4588 1 69 . 1 1 23 23 THR HG22 H 1 1.25 0.03 . 1 . . . . . . . . 4588 1 70 . 1 1 23 23 THR HG23 H 1 1.25 0.03 . 1 . . . . . . . . 4588 1 71 . 1 1 23 23 THR N N 15 114.00 0.25 . 1 . . . . . . . . 4588 1 72 . 1 1 24 24 ALA H H 1 8.30 0.03 . 1 . . . . . . . . 4588 1 73 . 1 1 24 24 ALA HA H 1 3.67 0.03 . 1 . . . . . . . . 4588 1 74 . 1 1 24 24 ALA HB1 H 1 1.27 0.03 . 1 . . . . . . . . 4588 1 75 . 1 1 24 24 ALA HB2 H 1 1.27 0.03 . 1 . . . . . . . . 4588 1 76 . 1 1 24 24 ALA HB3 H 1 1.27 0.03 . 1 . . . . . . . . 4588 1 77 . 1 1 24 24 ALA N N 15 123.30 0.25 . 1 . . . . . . . . 4588 1 78 . 1 1 25 25 GLY H H 1 9.31 0.03 . 1 . . . . . . . . 4588 1 79 . 1 1 25 25 GLY HA2 H 1 4.55 0.03 . 2 . . . . . . . . 4588 1 80 . 1 1 25 25 GLY HA3 H 1 3.41 0.03 . 1 . . . . . . . . 4588 1 81 . 1 1 25 25 GLY N N 15 111.67 0.25 . 1 . . . . . . . . 4588 1 82 . 1 1 26 26 GLN H H 1 7.78 0.03 . 1 . . . . . . . . 4588 1 83 . 1 1 26 26 GLN HA H 1 4.31 0.03 . 1 . . . . . . . . 4588 1 84 . 1 1 26 26 GLN HB2 H 1 2.27 0.03 . 2 . . . . . . . . 4588 1 85 . 1 1 26 26 GLN HB3 H 1 2.50 0.03 . 2 . . . . . . . . 4588 1 86 . 1 1 26 26 GLN HG2 H 1 2.63 0.03 . 2 . . . . . . . . 4588 1 87 . 1 1 26 26 GLN HG3 H 1 2.77 0.03 . 2 . . . . . . . . 4588 1 88 . 1 1 26 26 GLN HE21 H 1 7.15 0.03 . 2 . . . . . . . . 4588 1 89 . 1 1 26 26 GLN HE22 H 1 7.78 0.03 . 2 . . . . . . . . 4588 1 90 . 1 1 26 26 GLN N N 15 121.11 0.25 . 1 . . . . . . . . 4588 1 91 . 1 1 26 26 GLN NE2 N 15 110.55 0.25 . 1 . . . . . . . . 4588 1 92 . 1 1 27 27 LEU H H 1 8.66 0.03 . 1 . . . . . . . . 4588 1 93 . 1 1 27 27 LEU HA H 1 5.86 0.03 . 1 . . . . . . . . 4588 1 94 . 1 1 27 27 LEU HB2 H 1 1.89 0.03 . 2 . . . . . . . . 4588 1 95 . 1 1 27 27 LEU HB3 H 1 1.33 0.03 . 2 . . . . . . . . 4588 1 96 . 1 1 27 27 LEU HD11 H 1 0.97 0.03 . 1 . . . . . . . . 4588 1 97 . 1 1 27 27 LEU HD12 H 1 0.97 0.03 . 1 . . . . . . . . 4588 1 98 . 1 1 27 27 LEU HD13 H 1 0.97 0.03 . 1 . . . . . . . . 4588 1 99 . 1 1 27 27 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 4588 1 100 . 1 1 27 27 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 4588 1 101 . 1 1 27 27 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 4588 1 102 . 1 1 27 27 LEU N N 15 123.79 0.25 . 1 . . . . . . . . 4588 1 103 . 1 1 28 28 VAL H H 1 9.20 0.03 . 1 . . . . . . . . 4588 1 104 . 1 1 28 28 VAL HA H 1 5.53 0.03 . 1 . . . . . . . . 4588 1 105 . 1 1 28 28 VAL HB H 1 2.33 0.03 . 1 . . . . . . . . 4588 1 106 . 1 1 28 28 VAL HG11 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 107 . 1 1 28 28 VAL HG12 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 108 . 1 1 28 28 VAL HG13 H 1 0.94 0.03 . 1 . . . . . . . . 4588 1 109 . 1 1 28 28 VAL HG21 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 110 . 1 1 28 28 VAL HG22 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 111 . 1 1 28 28 VAL HG23 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 112 . 1 1 28 28 VAL N N 15 114.95 0.25 . 1 . . . . . . . . 4588 1 113 . 1 1 29 29 THR H H 1 8.38 0.03 . 1 . . . . . . . . 4588 1 114 . 1 1 29 29 THR HA H 1 5.60 0.03 . 1 . . . . . . . . 4588 1 115 . 1 1 29 29 THR HB H 1 4.01 0.03 . 1 . . . . . . . . 4588 1 116 . 1 1 29 29 THR HG21 H 1 1.13 0.03 . 1 . . . . . . . . 4588 1 117 . 1 1 29 29 THR HG22 H 1 1.13 0.03 . 1 . . . . . . . . 4588 1 118 . 1 1 29 29 THR HG23 H 1 1.13 0.03 . 1 . . . . . . . . 4588 1 119 . 1 1 29 29 THR N N 15 112.03 0.25 . 1 . . . . . . . . 4588 1 120 . 1 1 30 30 TYR H H 1 9.39 0.03 . 1 . . . . . . . . 4588 1 121 . 1 1 30 30 TYR HA H 1 4.77 0.03 . 1 . . . . . . . . 4588 1 122 . 1 1 30 30 TYR HB2 H 1 2.69 0.03 . 2 . . . . . . . . 4588 1 123 . 1 1 30 30 TYR HB3 H 1 2.48 0.03 . 2 . . . . . . . . 4588 1 124 . 1 1 30 30 TYR HD1 H 1 7.01 0.03 . 3 . . . . . . . . 4588 1 125 . 1 1 30 30 TYR HE1 H 1 6.79 0.03 . 3 . . . . . . . . 4588 1 126 . 1 1 30 30 TYR N N 15 122.42 0.25 . 1 . . . . . . . . 4588 1 127 . 1 1 31 31 ASN HD21 H 1 6.52 0.03 . 2 . . . . . . . . 4588 1 128 . 1 1 31 31 ASN HD22 H 1 7.04 0.03 . 2 . . . . . . . . 4588 1 129 . 1 1 31 31 ASN ND2 N 15 109.90 0.25 . 1 . . . . . . . . 4588 1 130 . 1 1 32 32 GLY HA2 H 1 3.63 0.03 . 2 . . . . . . . . 4588 1 131 . 1 1 32 32 GLY HA3 H 1 4.16 0.03 . 2 . . . . . . . . 4588 1 132 . 1 1 33 33 LYS H H 1 7.63 0.03 . 1 . . . . . . . . 4588 1 133 . 1 1 33 33 LYS HA H 1 4.68 0.03 . 1 . . . . . . . . 4588 1 134 . 1 1 33 33 LYS HB2 H 1 1.76 0.03 . 1 . . . . . . . . 4588 1 135 . 1 1 33 33 LYS HB3 H 1 1.76 0.03 . 1 . . . . . . . . 4588 1 136 . 1 1 33 33 LYS HG2 H 1 1.43 0.03 . 1 . . . . . . . . 4588 1 137 . 1 1 33 33 LYS HG3 H 1 1.43 0.03 . 1 . . . . . . . . 4588 1 138 . 1 1 33 33 LYS HD2 H 1 1.60 0.03 . 1 . . . . . . . . 4588 1 139 . 1 1 33 33 LYS HD3 H 1 1.60 0.03 . 1 . . . . . . . . 4588 1 140 . 1 1 33 33 LYS HE2 H 1 3.07 0.03 . 1 . . . . . . . . 4588 1 141 . 1 1 33 33 LYS HE3 H 1 3.07 0.03 . 1 . . . . . . . . 4588 1 142 . 1 1 33 33 LYS N N 15 120.52 0.25 . 1 . . . . . . . . 4588 1 143 . 1 1 34 34 THR H H 1 8.72 0.03 . 1 . . . . . . . . 4588 1 144 . 1 1 34 34 THR HA H 1 5.13 0.03 . 1 . . . . . . . . 4588 1 145 . 1 1 34 34 THR HB H 1 3.87 0.03 . 1 . . . . . . . . 4588 1 146 . 1 1 34 34 THR HG21 H 1 1.22 0.03 . 1 . . . . . . . . 4588 1 147 . 1 1 34 34 THR HG22 H 1 1.22 0.03 . 1 . . . . . . . . 4588 1 148 . 1 1 34 34 THR HG23 H 1 1.22 0.03 . 1 . . . . . . . . 4588 1 149 . 1 1 34 34 THR N N 15 118.17 0.25 . 1 . . . . . . . . 4588 1 150 . 1 1 35 35 TYR H H 1 9.37 0.03 . 1 . . . . . . . . 4588 1 151 . 1 1 35 35 TYR HA H 1 5.33 0.03 . 1 . . . . . . . . 4588 1 152 . 1 1 35 35 TYR HB2 H 1 2.89 0.03 . 2 . . . . . . . . 4588 1 153 . 1 1 35 35 TYR HB3 H 1 2.44 0.03 . 2 . . . . . . . . 4588 1 154 . 1 1 35 35 TYR HD1 H 1 6.69 0.03 . 3 . . . . . . . . 4588 1 155 . 1 1 35 35 TYR HE1 H 1 6.87 0.03 . 3 . . . . . . . . 4588 1 156 . 1 1 35 35 TYR N N 15 122.42 0.25 . 1 . . . . . . . . 4588 1 157 . 1 1 36 36 LYS H H 1 9.35 0.03 . 1 . . . . . . . . 4588 1 158 . 1 1 36 36 LYS HA H 1 5.39 0.03 . 1 . . . . . . . . 4588 1 159 . 1 1 36 36 LYS HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4588 1 160 . 1 1 36 36 LYS HB3 H 1 1.72 0.03 . 2 . . . . . . . . 4588 1 161 . 1 1 36 36 LYS HG2 H 1 1.29 0.03 . 1 . . . . . . . . 4588 1 162 . 1 1 36 36 LYS HG3 H 1 1.29 0.03 . 1 . . . . . . . . 4588 1 163 . 1 1 36 36 LYS HD2 H 1 1.52 0.03 . 1 . . . . . . . . 4588 1 164 . 1 1 36 36 LYS HD3 H 1 1.52 0.03 . 1 . . . . . . . . 4588 1 165 . 1 1 36 36 LYS HE2 H 1 2.96 0.03 . 1 . . . . . . . . 4588 1 166 . 1 1 36 36 LYS HE3 H 1 2.96 0.03 . 1 . . . . . . . . 4588 1 167 . 1 1 36 36 LYS N N 15 121.59 0.25 . 1 . . . . . . . . 4588 1 168 . 1 1 37 37 CYS H H 1 9.48 0.03 . 1 . . . . . . . . 4588 1 169 . 1 1 37 37 CYS HA H 1 3.64 0.03 . 1 . . . . . . . . 4588 1 170 . 1 1 37 37 CYS HB2 H 1 2.86 0.03 . 2 . . . . . . . . 4588 1 171 . 1 1 37 37 CYS HB3 H 1 2.56 0.03 . 2 . . . . . . . . 4588 1 172 . 1 1 37 37 CYS N N 15 129.28 0.25 . 1 . . . . . . . . 4588 1 173 . 1 1 38 38 LEU H H 1 8.97 0.03 . 1 . . . . . . . . 4588 1 174 . 1 1 38 38 LEU HA H 1 4.42 0.03 . 1 . . . . . . . . 4588 1 175 . 1 1 38 38 LEU HB2 H 1 1.59 0.03 . 2 . . . . . . . . 4588 1 176 . 1 1 38 38 LEU HB3 H 1 1.47 0.03 . 2 . . . . . . . . 4588 1 177 . 1 1 38 38 LEU HD11 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 178 . 1 1 38 38 LEU HD12 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 179 . 1 1 38 38 LEU HD13 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 180 . 1 1 38 38 LEU HD21 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 181 . 1 1 38 38 LEU HD22 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 182 . 1 1 38 38 LEU HD23 H 1 0.81 0.03 . 1 . . . . . . . . 4588 1 183 . 1 1 38 38 LEU N N 15 130.58 0.25 . 1 . . . . . . . . 4588 1 184 . 1 1 39 39 GLN H H 1 7.02 0.03 . 1 . . . . . . . . 4588 1 185 . 1 1 39 39 GLN HA H 1 4.93 0.03 . 1 . . . . . . . . 4588 1 186 . 1 1 39 39 GLN HB2 H 1 1.98 0.03 . 2 . . . . . . . . 4588 1 187 . 1 1 39 39 GLN HB3 H 1 1.75 0.03 . 2 . . . . . . . . 4588 1 188 . 1 1 39 39 GLN HG2 H 1 2.27 0.03 . 1 . . . . . . . . 4588 1 189 . 1 1 39 39 GLN HG3 H 1 2.27 0.03 . 1 . . . . . . . . 4588 1 190 . 1 1 39 39 GLN HE21 H 1 6.79 0.03 . 2 . . . . . . . . 4588 1 191 . 1 1 39 39 GLN HE22 H 1 7.19 0.03 . 2 . . . . . . . . 4588 1 192 . 1 1 39 39 GLN N N 15 116.87 0.25 . 1 . . . . . . . . 4588 1 193 . 1 1 39 39 GLN NE2 N 15 110.86 0.25 . 1 . . . . . . . . 4588 1 194 . 1 1 40 40 PRO HA H 1 4.69 0.03 . 1 . . . . . . . . 4588 1 195 . 1 1 40 40 PRO HB2 H 1 2.19 0.03 . 2 . . . . . . . . 4588 1 196 . 1 1 40 40 PRO HB3 H 1 2.32 0.03 . 2 . . . . . . . . 4588 1 197 . 1 1 40 40 PRO HG2 H 1 1.27 0.03 . 1 . . . . . . . . 4588 1 198 . 1 1 40 40 PRO HG3 H 1 1.27 0.03 . 1 . . . . . . . . 4588 1 199 . 1 1 40 40 PRO HD2 H 1 3.67 0.03 . 2 . . . . . . . . 4588 1 200 . 1 1 40 40 PRO HD3 H 1 3.96 0.03 . 2 . . . . . . . . 4588 1 201 . 1 1 41 41 HIS H H 1 8.28 0.03 . 1 . . . . . . . . 4588 1 202 . 1 1 41 41 HIS HA H 1 4.84 0.03 . 1 . . . . . . . . 4588 1 203 . 1 1 41 41 HIS HB2 H 1 3.43 0.03 . 2 . . . . . . . . 4588 1 204 . 1 1 41 41 HIS HB3 H 1 3.28 0.03 . 2 . . . . . . . . 4588 1 205 . 1 1 41 41 HIS HD2 H 1 7.03 0.03 . 1 . . . . . . . . 4588 1 206 . 1 1 41 41 HIS HE1 H 1 7.23 0.03 . 1 . . . . . . . . 4588 1 207 . 1 1 41 41 HIS N N 15 117.71 0.25 . 1 . . . . . . . . 4588 1 208 . 1 1 42 42 THR H H 1 8.52 0.03 . 1 . . . . . . . . 4588 1 209 . 1 1 42 42 THR HA H 1 5.05 0.03 . 1 . . . . . . . . 4588 1 210 . 1 1 42 42 THR HB H 1 3.97 0.03 . 1 . . . . . . . . 4588 1 211 . 1 1 42 42 THR HG21 H 1 1.05 0.03 . 1 . . . . . . . . 4588 1 212 . 1 1 42 42 THR HG22 H 1 1.05 0.03 . 1 . . . . . . . . 4588 1 213 . 1 1 42 42 THR HG23 H 1 1.05 0.03 . 1 . . . . . . . . 4588 1 214 . 1 1 42 42 THR N N 15 116.85 0.25 . 1 . . . . . . . . 4588 1 215 . 1 1 43 43 SER H H 1 9.45 0.03 . 1 . . . . . . . . 4588 1 216 . 1 1 43 43 SER HA H 1 4.78 0.03 . 1 . . . . . . . . 4588 1 217 . 1 1 43 43 SER HB2 H 1 4.54 0.03 . 2 . . . . . . . . 4588 1 218 . 1 1 43 43 SER HB3 H 1 4.65 0.03 . 2 . . . . . . . . 4588 1 219 . 1 1 43 43 SER N N 15 124.09 0.25 . 1 . . . . . . . . 4588 1 220 . 1 1 44 44 LEU H H 1 6.79 0.03 . 1 . . . . . . . . 4588 1 221 . 1 1 44 44 LEU HA H 1 4.70 0.03 . 1 . . . . . . . . 4588 1 222 . 1 1 44 44 LEU HB2 H 1 1.40 0.03 . 1 . . . . . . . . 4588 1 223 . 1 1 44 44 LEU HB3 H 1 1.40 0.03 . 1 . . . . . . . . 4588 1 224 . 1 1 44 44 LEU HG H 1 0.89 0.03 . 1 . . . . . . . . 4588 1 225 . 1 1 44 44 LEU HD21 H 1 0.65 0.03 . 1 . . . . . . . . 4588 1 226 . 1 1 44 44 LEU HD22 H 1 0.65 0.03 . 1 . . . . . . . . 4588 1 227 . 1 1 44 44 LEU HD23 H 1 0.65 0.03 . 1 . . . . . . . . 4588 1 228 . 1 1 44 44 LEU HD11 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 229 . 1 1 44 44 LEU HD12 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 230 . 1 1 44 44 LEU HD13 H 1 0.29 0.03 . 1 . . . . . . . . 4588 1 231 . 1 1 44 44 LEU N N 15 118.25 0.25 . 1 . . . . . . . . 4588 1 232 . 1 1 45 45 ALA H H 1 8.61 0.03 . 1 . . . . . . . . 4588 1 233 . 1 1 45 45 ALA HA H 1 4.44 0.03 . 1 . . . . . . . . 4588 1 234 . 1 1 45 45 ALA HB1 H 1 1.51 0.03 . 1 . . . . . . . . 4588 1 235 . 1 1 45 45 ALA HB2 H 1 1.51 0.03 . 1 . . . . . . . . 4588 1 236 . 1 1 45 45 ALA HB3 H 1 1.51 0.03 . 1 . . . . . . . . 4588 1 237 . 1 1 45 45 ALA N N 15 124.72 0.25 . 1 . . . . . . . . 4588 1 238 . 1 1 46 46 GLY H H 1 9.54 0.03 . 1 . . . . . . . . 4588 1 239 . 1 1 46 46 GLY HA2 H 1 4.52 0.03 . 2 . . . . . . . . 4588 1 240 . 1 1 46 46 GLY HA3 H 1 3.97 0.03 . 2 . . . . . . . . 4588 1 241 . 1 1 46 46 GLY N N 15 114.78 0.25 . 1 . . . . . . . . 4588 1 242 . 1 1 47 47 TRP H H 1 8.46 0.03 . 1 . . . . . . . . 4588 1 243 . 1 1 47 47 TRP HA H 1 5.11 0.03 . 1 . . . . . . . . 4588 1 244 . 1 1 47 47 TRP HB2 H 1 3.81 0.03 . 2 . . . . . . . . 4588 1 245 . 1 1 47 47 TRP HB3 H 1 3.54 0.03 . 2 . . . . . . . . 4588 1 246 . 1 1 47 47 TRP HE1 H 1 10.04 0.03 . 1 . . . . . . . . 4588 1 247 . 1 1 47 47 TRP HD1 H 1 7.05 0.03 . 1 . . . . . . . . 4588 1 248 . 1 1 47 47 TRP HZ2 H 1 7.51 0.03 . 1 . . . . . . . . 4588 1 249 . 1 1 47 47 TRP HH2 H 1 7.32 0.03 . 1 . . . . . . . . 4588 1 250 . 1 1 47 47 TRP HZ3 H 1 7.25 0.03 . 1 . . . . . . . . 4588 1 251 . 1 1 47 47 TRP HE3 H 1 7.66 0.03 . 1 . . . . . . . . 4588 1 252 . 1 1 47 47 TRP N N 15 121.76 0.25 . 1 . . . . . . . . 4588 1 253 . 1 1 47 47 TRP NE1 N 15 127.55 0.25 . 1 . . . . . . . . 4588 1 254 . 1 1 48 48 GLU H H 1 8.68 0.03 . 1 . . . . . . . . 4588 1 255 . 1 1 48 48 GLU HA H 1 4.47 0.03 . 1 . . . . . . . . 4588 1 256 . 1 1 48 48 GLU HB2 H 1 0.12 0.03 . 2 . . . . . . . . 4588 1 257 . 1 1 48 48 GLU HB3 H 1 1.23 0.03 . 2 . . . . . . . . 4588 1 258 . 1 1 48 48 GLU HG2 H 1 1.47 0.03 . 2 . . . . . . . . 4588 1 259 . 1 1 48 48 GLU HG3 H 1 2.19 0.03 . 2 . . . . . . . . 4588 1 260 . 1 1 48 48 GLU N N 15 120.02 0.25 . 1 . . . . . . . . 4588 1 261 . 1 1 49 49 PRO HD2 H 1 3.79 0.03 . 2 . . . . . . . . 4588 1 262 . 1 1 49 49 PRO HD3 H 1 4.05 0.03 . 2 . . . . . . . . 4588 1 263 . 1 1 50 50 SER H H 1 5.62 0.03 . 1 . . . . . . . . 4588 1 264 . 1 1 50 50 SER HA H 1 3.97 0.03 . 1 . . . . . . . . 4588 1 265 . 1 1 50 50 SER HB2 H 1 3.81 0.03 . 2 . . . . . . . . 4588 1 266 . 1 1 50 50 SER HB3 H 1 4.06 0.03 . 2 . . . . . . . . 4588 1 267 . 1 1 50 50 SER N N 15 102.76 0.25 . 1 . . . . . . . . 4588 1 268 . 1 1 51 51 ASN H H 1 7.94 0.03 . 1 . . . . . . . . 4588 1 269 . 1 1 51 51 ASN HA H 1 4.98 0.03 . 1 . . . . . . . . 4588 1 270 . 1 1 51 51 ASN HB2 H 1 2.98 0.03 . 2 . . . . . . . . 4588 1 271 . 1 1 51 51 ASN HB3 H 1 2.75 0.03 . 2 . . . . . . . . 4588 1 272 . 1 1 51 51 ASN HD21 H 1 6.88 0.03 . 2 . . . . . . . . 4588 1 273 . 1 1 51 51 ASN HD22 H 1 7.51 0.03 . 2 . . . . . . . . 4588 1 274 . 1 1 51 51 ASN N N 15 117.95 0.25 . 1 . . . . . . . . 4588 1 275 . 1 1 51 51 ASN ND2 N 15 114.45 0.25 . 1 . . . . . . . . 4588 1 276 . 1 1 52 52 VAL H H 1 6.72 0.03 . 1 . . . . . . . . 4588 1 277 . 1 1 52 52 VAL HA H 1 4.88 0.03 . 1 . . . . . . . . 4588 1 278 . 1 1 52 52 VAL HB H 1 2.01 0.03 . 1 . . . . . . . . 4588 1 279 . 1 1 52 52 VAL HG21 H 1 0.95 0.03 . 1 . . . . . . . . 4588 1 280 . 1 1 52 52 VAL HG22 H 1 0.95 0.03 . 1 . . . . . . . . 4588 1 281 . 1 1 52 52 VAL HG23 H 1 0.95 0.03 . 1 . . . . . . . . 4588 1 282 . 1 1 52 52 VAL HG11 H 1 0.73 0.03 . 1 . . . . . . . . 4588 1 283 . 1 1 52 52 VAL HG12 H 1 0.73 0.03 . 1 . . . . . . . . 4588 1 284 . 1 1 52 52 VAL HG13 H 1 0.73 0.03 . 1 . . . . . . . . 4588 1 285 . 1 1 52 52 VAL N N 15 112.80 0.25 . 1 . . . . . . . . 4588 1 286 . 1 1 53 53 PRO HD2 H 1 3.40 0.03 . 2 . . . . . . . . 4588 1 287 . 1 1 53 53 PRO HD3 H 1 3.81 0.03 . 2 . . . . . . . . 4588 1 288 . 1 1 54 54 ALA H H 1 8.10 0.03 . 1 . . . . . . . . 4588 1 289 . 1 1 54 54 ALA HA H 1 4.16 0.03 . 1 . . . . . . . . 4588 1 290 . 1 1 54 54 ALA HB1 H 1 1.23 0.03 . 1 . . . . . . . . 4588 1 291 . 1 1 54 54 ALA HB2 H 1 1.23 0.03 . 1 . . . . . . . . 4588 1 292 . 1 1 54 54 ALA HB3 H 1 1.23 0.03 . 1 . . . . . . . . 4588 1 293 . 1 1 54 54 ALA N N 15 116.81 0.25 . 1 . . . . . . . . 4588 1 294 . 1 1 55 55 LEU H H 1 7.59 0.03 . 1 . . . . . . . . 4588 1 295 . 1 1 55 55 LEU HA H 1 4.15 0.03 . 1 . . . . . . . . 4588 1 296 . 1 1 55 55 LEU HB2 H 1 1.45 0.03 . 2 . . . . . . . . 4588 1 297 . 1 1 55 55 LEU HB3 H 1 0.72 0.03 . 2 . . . . . . . . 4588 1 298 . 1 1 55 55 LEU HG H 1 1.03 0.03 . 1 . . . . . . . . 4588 1 299 . 1 1 55 55 LEU HD21 H 1 0.15 0.03 . 1 . . . . . . . . 4588 1 300 . 1 1 55 55 LEU HD22 H 1 0.15 0.03 . 1 . . . . . . . . 4588 1 301 . 1 1 55 55 LEU HD23 H 1 0.15 0.03 . 1 . . . . . . . . 4588 1 302 . 1 1 55 55 LEU HD11 H 1 -0.11 0.03 . 1 . . . . . . . . 4588 1 303 . 1 1 55 55 LEU HD12 H 1 -0.11 0.03 . 1 . . . . . . . . 4588 1 304 . 1 1 55 55 LEU HD13 H 1 -0.11 0.03 . 1 . . . . . . . . 4588 1 305 . 1 1 55 55 LEU N N 15 113.72 0.25 . 1 . . . . . . . . 4588 1 306 . 1 1 56 56 TRP H H 1 7.61 0.03 . 1 . . . . . . . . 4588 1 307 . 1 1 56 56 TRP HA H 1 5.31 0.03 . 1 . . . . . . . . 4588 1 308 . 1 1 56 56 TRP HB2 H 1 2.85 0.03 . 1 . . . . . . . . 4588 1 309 . 1 1 56 56 TRP HB3 H 1 2.85 0.03 . 1 . . . . . . . . 4588 1 310 . 1 1 56 56 TRP HE1 H 1 10.54 0.03 . 1 . . . . . . . . 4588 1 311 . 1 1 56 56 TRP HD1 H 1 6.86 0.03 . 1 . . . . . . . . 4588 1 312 . 1 1 56 56 TRP HZ2 H 1 7.33 0.03 . 1 . . . . . . . . 4588 1 313 . 1 1 56 56 TRP HH2 H 1 6.14 0.03 . 1 . . . . . . . . 4588 1 314 . 1 1 56 56 TRP HZ3 H 1 7.11 0.03 . 1 . . . . . . . . 4588 1 315 . 1 1 56 56 TRP HE3 H 1 7.14 0.03 . 1 . . . . . . . . 4588 1 316 . 1 1 56 56 TRP N N 15 118.40 0.25 . 1 . . . . . . . . 4588 1 317 . 1 1 56 56 TRP NE1 N 15 127.47 0.25 . 1 . . . . . . . . 4588 1 318 . 1 1 57 57 GLN H H 1 9.53 0.03 . 1 . . . . . . . . 4588 1 319 . 1 1 57 57 GLN HA H 1 5.11 0.03 . 1 . . . . . . . . 4588 1 320 . 1 1 57 57 GLN HB2 H 1 2.23 0.03 . 2 . . . . . . . . 4588 1 321 . 1 1 57 57 GLN HB3 H 1 2.16 0.03 . 2 . . . . . . . . 4588 1 322 . 1 1 57 57 GLN HG2 H 1 2.50 0.03 . 1 . . . . . . . . 4588 1 323 . 1 1 57 57 GLN HG3 H 1 2.50 0.03 . 1 . . . . . . . . 4588 1 324 . 1 1 57 57 GLN HE21 H 1 6.85 0.03 . 2 . . . . . . . . 4588 1 325 . 1 1 57 57 GLN HE22 H 1 7.71 0.03 . 2 . . . . . . . . 4588 1 326 . 1 1 57 57 GLN N N 15 122.74 0.25 . 1 . . . . . . . . 4588 1 327 . 1 1 57 57 GLN NE2 N 15 112.24 0.25 . 1 . . . . . . . . 4588 1 328 . 1 1 58 58 LEU H H 1 9.29 0.03 . 1 . . . . . . . . 4588 1 329 . 1 1 58 58 LEU HA H 1 3.91 0.03 . 1 . . . . . . . . 4588 1 330 . 1 1 58 58 LEU HB2 H 1 0.88 0.03 . 2 . . . . . . . . 4588 1 331 . 1 1 58 58 LEU HB3 H 1 1.39 0.03 . 2 . . . . . . . . 4588 1 332 . 1 1 58 58 LEU HD21 H 1 0.84 0.03 . 1 . . . . . . . . 4588 1 333 . 1 1 58 58 LEU HD22 H 1 0.84 0.03 . 1 . . . . . . . . 4588 1 334 . 1 1 58 58 LEU HD23 H 1 0.84 0.03 . 1 . . . . . . . . 4588 1 335 . 1 1 58 58 LEU HD11 H 1 0.59 0.03 . 1 . . . . . . . . 4588 1 336 . 1 1 58 58 LEU HD12 H 1 0.59 0.03 . 1 . . . . . . . . 4588 1 337 . 1 1 58 58 LEU HD13 H 1 0.59 0.03 . 1 . . . . . . . . 4588 1 338 . 1 1 58 58 LEU N N 15 135.42 0.25 . 1 . . . . . . . . 4588 1 339 . 1 1 59 59 GLN H H 1 8.52 0.03 . 1 . . . . . . . . 4588 1 340 . 1 1 59 59 GLN HA H 1 4.26 0.03 . 1 . . . . . . . . 4588 1 341 . 1 1 59 59 GLN HB2 H 1 2.13 0.03 . 2 . . . . . . . . 4588 1 342 . 1 1 59 59 GLN HB3 H 1 1.71 0.03 . 2 . . . . . . . . 4588 1 343 . 1 1 59 59 GLN HG2 H 1 2.30 0.03 . 1 . . . . . . . . 4588 1 344 . 1 1 59 59 GLN HG3 H 1 2.30 0.03 . 1 . . . . . . . . 4588 1 345 . 1 1 59 59 GLN HE21 H 1 7.22 0.03 . 2 . . . . . . . . 4588 1 346 . 1 1 59 59 GLN HE22 H 1 6.92 0.03 . 2 . . . . . . . . 4588 1 347 . 1 1 59 59 GLN N N 15 131.69 0.25 . 1 . . . . . . . . 4588 1 348 . 1 1 59 59 GLN NE2 N 15 115.55 0.25 . 1 . . . . . . . . 4588 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4588 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 800.13 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4588 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 17 17 GLN H . . . . 1 1 17 17 GLN HA . . . 9.6 . . 0.5 . . . . . . . . . . . 4588 1 2 3JHNHA . 1 1 18 18 VAL H . . . . 1 1 18 18 VAL HA . . . 4.4 . . 0.5 . . . . . . . . . . . 4588 1 3 3JHNHA . 1 1 19 19 ASN H . . . . 1 1 19 19 ASN HA . . . 8.1 . . 0.5 . . . . . . . . . . . 4588 1 4 3JHNHA . 1 1 20 20 THR H . . . . 1 1 20 20 THR HA . . . 10.9 . . 0.5 . . . . . . . . . . . 4588 1 5 3JHNHA . 1 1 21 21 ALA H . . . . 1 1 21 21 ALA HA . . . 7.5 . . 0.5 . . . . . . . . . . . 4588 1 6 3JHNHA . 1 1 22 22 TYR H . . . . 1 1 22 22 TYR HA . . . 10.5 . . 0.5 . . . . . . . . . . . 4588 1 7 3JHNHA . 1 1 23 23 THR H . . . . 1 1 23 23 THR HA . . . 10.7 . . 0.5 . . . . . . . . . . . 4588 1 8 3JHNHA . 1 1 26 26 GLN H . . . . 1 1 26 26 GLN HA . . . 4.1 . . 0.5 . . . . . . . . . . . 4588 1 9 3JHNHA . 1 1 27 27 LEU H . . . . 1 1 27 27 LEU HA . . . 9.9 . . 0.5 . . . . . . . . . . . 4588 1 10 3JHNHA . 1 1 28 28 VAL H . . . . 1 1 28 28 VAL HA . . . 10.4 . . 0.5 . . . . . . . . . . . 4588 1 11 3JHNHA . 1 1 29 29 THR H . . . . 1 1 29 29 THR HA . . . 11.4 . . 0.5 . . . . . . . . . . . 4588 1 12 3JHNHA . 1 1 30 30 TYR H . . . . 1 1 30 30 TYR HA . . . 9.2 . . 0.5 . . . . . . . . . . . 4588 1 13 3JHNHA . 1 1 33 33 LYS H . . . . 1 1 33 33 LYS HA . . . 10.9 . . 0.5 . . . . . . . . . . . 4588 1 14 3JHNHA . 1 1 34 34 THR H . . . . 1 1 34 34 THR HA . . . 10.4 . . 0.5 . . . . . . . . . . . 4588 1 15 3JHNHA . 1 1 35 35 TYR H . . . . 1 1 35 35 TYR HA . . . 9.2 . . 0.5 . . . . . . . . . . . 4588 1 16 3JHNHA . 1 1 36 36 LYS H . . . . 1 1 36 36 LYS HA . . . 10.6 . . 0.5 . . . . . . . . . . . 4588 1 17 3JHNHA . 1 1 37 37 CYS H . . . . 1 1 37 37 CYS HA . . . 2.4 . . 0.5 . . . . . . . . . . . 4588 1 18 3JHNHA . 1 1 38 38 LEU H . . . . 1 1 38 38 LEU HA . . . 9.1 . . 0.5 . . . . . . . . . . . 4588 1 19 3JHNHA . 1 1 39 39 GLN H . . . . 1 1 39 39 GLN HA . . . 8.9 . . 0.5 . . . . . . . . . . . 4588 1 20 3JHNHA . 1 1 41 41 HIS H . . . . 1 1 41 41 HIS HA . . . 5.1 . . 0.5 . . . . . . . . . . . 4588 1 21 3JHNHA . 1 1 42 42 THR H . . . . 1 1 42 42 THR HA . . . 10.8 . . 0.5 . . . . . . . . . . . 4588 1 22 3JHNHA . 1 1 44 44 LEU H . . . . 1 1 44 44 LEU HA . . . 9.7 . . 0.5 . . . . . . . . . . . 4588 1 23 3JHNHA . 1 1 47 47 TRP H . . . . 1 1 47 47 TRP HA . . . 10.5 . . 0.5 . . . . . . . . . . . 4588 1 24 3JHNHA . 1 1 50 50 SER H . . . . 1 1 50 50 SER HA . . . 5.9 . . 0.5 . . . . . . . . . . . 4588 1 25 3JHNHA . 1 1 51 51 ASN H . . . . 1 1 51 51 ASN HA . . . 9.7 . . 0.5 . . . . . . . . . . . 4588 1 26 3JHNHA . 1 1 52 52 VAL H . . . . 1 1 52 52 VAL HA . . . 11.3 . . 0.5 . . . . . . . . . . . 4588 1 27 3JHNHA . 1 1 54 54 ALA H . . . . 1 1 54 54 ALA HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4588 1 28 3JHNHA . 1 1 55 55 LEU H . . . . 1 1 55 55 LEU HA . . . 11.0 . . 0.5 . . . . . . . . . . . 4588 1 29 3JHNHA . 1 1 56 56 TRP H . . . . 1 1 56 56 TRP HA . . . 10.5 . . 0.5 . . . . . . . . . . . 4588 1 30 3JHNHA . 1 1 57 57 GLN H . . . . 1 1 57 57 GLN HA . . . 10.1 . . 0.5 . . . . . . . . . . . 4588 1 31 3JHNHA . 1 1 59 59 GLN H . . . . 1 1 59 59 GLN HA . . . 9.9 . . 0.5 . . . . . . . . . . . 4588 1 stop_ save_